tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate

C29H31BrN4O3 — CID 90368125

IUPACtert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1
InChIInChI=1S/C29H31BrN4O3/c1-29(2,3)37-28(35)34-13-11-20(12-14-34)22-16-24-27(31-17-22)33-26(32-24)21-9-10-25(23(30)15-21)36-18-19-7-5-4-6-8-19/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33)
InChIKeySQHGCJSHALWBFT-UHFFFAOYSA-N
MW563.50 g/mol
LogP7.08
Rot. Bonds5

About tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 90368125) has the molecular formula C29H31BrN4O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate
PubChem CID90368125
Molecular FormulaC29H31BrN4O3
Molecular Weight563.50 g/mol
Exact Mass562.16
IUPAC Nametert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1
InChIInChI=1S/C29H31BrN4O3/c1-29(2,3)37-28(35)34-13-11-20(12-14-34)22-16-24-27(31-17-22)33-26(32-24)21-9-10-25(23(30)15-21)36-18-19-7-5-4-6-8-19/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33)
InChIKeySQHGCJSHALWBFT-UHFFFAOYSA-N
XLogP7.08
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate (CID 90368125) is tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate?
The InChIKey is SQHGCJSHALWBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O3/c1-29(2,3)37-28(35)34-13-11-20(12-14-34)22-16-24-27(31-17-22)33-26(32-24)21-9-10-25(23(30)15-21)36-18-19-7-5-4-6-8-19/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 563.50 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90368125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).